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Molecule
L-Ornithine, Acetate (1:1)
CAS: 60259-81-6 · C7H16N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60259-81-6
- Molecular Formula
- C7H16N2O4
- Molecular Mass
- 192.22 g/mol
Identifiers
CAS Registry Number
60259-81-6
SMILES
CC(=O)O.NCCC[C@H](N)C(=O)O
InChI Key
PHEDTXJYYFZENX-WCCKRBBISA-N
InChI
InChI=1S/C5H12N2O2.C2H4O2/c6-3-1-2-4(7)5(8)9;1-2(3)4/h4H,1-3,6-7H2,(H,8,9);1H3,(H,3,4)/t4-;/m0./s1
Names and Synonyms
- L-Ornithine, Acetate (1:1) Synonym
- L-Ornithine, acetate (1:1) Synonym
- L-Ornithine, monoacetate Synonym
- Ornithine acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.22 g/mol | CAS Common Chemistry |
| 192.21500000000003 g/mol | RDKit | |
| 192.215 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C.O=C(O)C(N)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C5H12N2O2.C2H4O2/c6-3-1-2-4(7)5(8)9;1-2(3)4/h4H,1-3,6-7H2,(H,8,9);1H3,(H,3,4)/t4-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PHEDTXJYYFZENX-WCCKRBBISA-N | CAS Common Chemistry |
| Name | L-Ornithine, acetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 126.64 Ų | RDKit |
| LogP | -0.7718999999999998 | RDKit |
| -0.7719 | RDKit | |
| Molar Refractivity | 47.2094 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 192.111006992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 192.22 g/mol. Edit any field — others recompute live.
